Communication: Quasi-robust local density fitting
نویسندگان
چکیده
منابع مشابه
Robust and efficient density fitting.
In this paper we propose an iterative method for solving the inhomogeneous systems of linear equations associated with density fitting. The proposed method is based on a version of the conjugate gradient method that makes use of automatically built quasi-Newton preconditioners. The paper gives a detailed description of a parallel implementation of the new method. The computational performance o...
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Two modifications of the resolution of the identity (RI)/density fitting (DF) approximations are presented. First, we apply linear scaling and J-engine techniques to speed up traditional DF. Second, we develop an algorithm that produces local, accurate fits with effort that scales linearly with system size. The fits produced are continuous, differentiable, well-defined, and do not require prese...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2018
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.5013111